Summary

IMPPAT Phytochemical identifier: IMPHY004003

Phytochemical name: Neoisopulegol

Synonymous chemical names:
neo-iso-isopulegol, neo-isopulegol, neoisopulegol

External chemical identifiers:
CID:6553885, ZINC:ZINC000012153977, FDASRS:B1A5V2613Y, SureChEMBL:SCHEMBL8632368

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Chemical structure information

SMILES:
C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C

InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1

InChIKey:
ZYTMANIQRDEHIO-UTLUCORTSA-N

DeepSMILES:
C[C@@H]CC[C@H][C@H]C6)O))C=C)C

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 2.395

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Chemical structure download